4-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 374776
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: N1(C(=O)CC(C1)NCc1n(ccn1)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NCc1nccn1C
• InChI: InChI=1S/C17H19F3N4O/c1-23-7-6-21-15(23)9-22-13-8-16(25)24(11-13)10-12-4-2-3-5-14(12)17(18,19)20/h2-7,13,22H,8-11H2,1H3
• InChIKey: TXFSAYSASGCUAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-{[(1-methylimidazol-2-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}-1-[2-(trifluoromethyl)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15938352
• LogD (pH = 7.4): 1.4143122
• Log P: 1.5559365
• 摩尔折射率: 87.1716 cm^3
• 极化性: 32.63482 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.59
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5